Machine learning for analysis of experimental scattering and spectroscopy data in materials chemistry

AS Anker, KT Butler, R Selvan, KMØ Jensen - Chemical Science, 2023 - pubs.rsc.org
The rapid growth of materials chemistry data, driven by advancements in large-scale
radiation facilities as well as laboratory instruments, has outpaced conventional data …

Exploring porous structures without crystals: advancements with pair distribution function in metal-and covalent organic frameworks

I Romero-Muñiz, E Loukopoulos, Y Xiong… - Chemical Society …, 2024 - pubs.rsc.org
The pair distribution function (PDF) is a versatile characterisation tool in materials science,
capable of retrieving atom–atom distances on a continuous scale (from a few angstroms to …

Correlating the structural transformation and properties of ZIF-67 during pyrolysis, towards electrocatalytic oxygen evolution

S Frank, M Folkjær, MLN Nielsen, MJ Marks… - Journal of Materials …, 2024 - pubs.rsc.org
There is an emerging interest in using pyrolyzed metal–organic frameworks (MOFs) for
electrocatalytic applications. While the MOF precursor and the final pyrolyzed catalyst are …

A fast two-stage algorithm for non-negative matrix factorization in smoothly varying data

R Gu, SJL Billinge, Q Du - Acta Crystallographica Section A …, 2023 - journals.iucr.org
This article reports the study of algorithms for non-negative matrix factorization (NMF) in
various applications involving smoothly varying data such as time or temperature series …

In situ studies of the formation of tungsten and niobium oxide nanoparticles: towards automated analysis of reaction pathways from PDF analysis using the Pearson …

ETS Kjær, O Aalling‐Frederiksen, L Yang… - Chemistry …, 2022 - Wiley Online Library
Abstract Using Pair Distribution Function (PDF) analysis of in situ total scattering data, we
investigate the formation of tungsten and niobium oxides in a simple solvothermal synthesis …

[HTML][HTML] Structure and evolution of disordered deep-charge phases in NaxCrO2 Na-ion battery electrodes

CL Jakobsen, BP Andersen, M Johansen… - Journal of Power …, 2024 - Elsevier
Layered sodium chromium oxide, O3–NaCrO 2, is a promising electrode material for Na-ion
batteries due to the high thermal stability, high rate-capability, and good coulombic efficiency …

MLstructureMining: a machine learning tool for structure identification from X-ray pair distribution functions

ETS Kjær, AS Anker, A Kirsch, J Lajer… - Digital …, 2024 - pubs.rsc.org
Synchrotron X-ray techniques are essential for studies of the intrinsic relationship between
synthesis, structure, and properties of materials. Modern synchrotrons can produce up to 1 …

Structural transitions during Ni nanoparticle formation by decomposition of a Ni-containing metal–organic framework using in situ total scattering

N Prinz, S Strübbe, M Bauer, M Zobel - New Journal of Chemistry, 2023 - pubs.rsc.org
For improved and rational design of catalysts, in-depth knowledge of their formation and
structural evolution during synthesis is a key parameter. Thus, the preparation of a Ni …

Quantifying the cooperative evolution of microphase segregation and nanostructural order in annealed polyurethanes of MDI‐BDO‐PTHF

MW Terban, E Pöselt, M Malfois… - Journal of Polymer …, 2024 - Wiley Online Library
Here, we quantify the relationship between microphase segregation and local structure
development in thermoplastic polyurethanes. Samples were prepared with varying ratios of …

The AUREX cell: a versatile operando electrochemical cell for studying catalytic materials using X-ray diffraction, total scattering and X-ray absorption spectroscopy …

S Frank, M Ceccato, HS Jeppesen, MJ Marks… - Applied …, 2024 - journals.iucr.org
Understanding the structure–property relationship in electrocatalysts under working
conditions is crucial for the rational design of novel and improved catalytic materials. This …